Bridgmanite
MgSiO3
unknown · Original · 2007
V₀
25.071
cm³/mol
Molar
K₀
—
K′
—
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 25.071 | cm³/mol | Molar | — |
Reported value and unit are preserved as extracted. Z (formula units per cell) is not stored yet, so molar ↔ ų/f.u. conversion is not applied automatically.
Composition
| Oxide | Molar |
|---|---|
| MgO | 1 |
| SiO2 | 1 |
Formula: MgSiO3
Conditions & method
- Tref
- —
- Pref
- 0.000 GPa
- Structure
- perovskite (unspecified)
- Method
- molecular dynamicsmolecular dynamics simulation (pair potential, NTP ensemble)
- Sample
- MD simulation cell (360 particles: 72 Mg, 72 Si, 216 O)
Source
- Paper
- Influence of New Interaction Potential on MD Simulation of MgSiO3 Perovskite Th…
- Authors
- Qiong Chen; Xinlu Cheng; Yang Xiang-Dong
- DOI
- 10.1088/1674-0068/20/05/547-551
- Year
- 2007
- Journal
- Chinese Journal of Chemical Physics
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
The simulated molar volume V0 (25.071 cm3/mol) agrees well with the study by Belonoshko and Dubrovinsky at the room temperature and pressure of 0.1 MPa, the relative error is within 0.035% [31]. Figure 2 shows that the present pressure-volume relation at 300 K is in excellent agreement with the experimental data of Mao et al. [32].
Additional notes
note
No K0 or K' values are reported anywhere in the paper; only the simulated ambient molar volume and graphical P-V (equation of state) curves at 300 K are given.
potential parameters
A_Mg-O=1041.435 eV; rho_Mg-O=0.2673 A; A_Si-O=7363.45 eV; rho_Si-O=0.1900 A; A_O-O=1621.68 eV; rho_O-O=0.3000 A; Z_O=-1.298; C_O-O=1621.68 eV*A^6; Z_Si=+2.329; Z_Mg=+1.565
V0 source note
V0 obtained directly from MD simulation at ambient conditions, compared against Belonoshko and Dubrovinsky (1996)